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2.4.0

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@github-actions github-actions released this 31 Mar 05:27
  • Electronic structure analysis by @adair-nicolson & @kavanase:
    • Adds DefectEntry.get_eigenvalue_analysis() method to plot single-particle eigenvalues and
      analyse orbital character and localisation; usage and examples shown on the
      docs Tips <https://doped.readthedocs.io/en/latest/Tips.html#eigenvalue-electronic-structure-analysis>__
      page and the advanced analysis tutorial <https://doped.readthedocs.io/en/latest/advanced_analysis_tutorial.html#eigenvalue-electronic-structure-analysis>__.
    • Projected eigenvalues can be parsed from vasprun.xml(.gz) files (preferred, as more accurate
      with 4 decimal places; c.f. 3 in PROCAR(.gz); more convenient and only ~5% slower) or PROCAR(.gz)
      files in calculation directories (both with significantly expedited parsing compared to pymatgen methods).
      Compatible with spin-polarised, unpolarised and SOC calculations. Comes with update by @kavanase to easyunfold
      PROCAR.gz parsing.
  • More efficient defect calculation parsing
  • Add get_magnetization_from_vasprun and get_nelect_from_vasprun functions to doped.utils.parsing,
    as these attributes are not available from pymatgen.io.vasp.outputs.Vasprun.
  • Improve testing efficiency